mirror of https://gitlab.com/QEF/q-e.git
450 lines
23 KiB
Plaintext
450 lines
23 KiB
Plaintext
RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input o2-us-para-pbe-1.in
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Program CP v.6.5 starts on 24Apr2020 at 20:24:24
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Fft bands division: nmany = 1
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Reading input from o2-us-para-pbe-1.in
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Job Title: O2 Crystal
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Atomic Pseudopotentials Parameters
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/O.pbe-rrkjus.UPF
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file type is UPF v.2
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file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = -1 from_scratch
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Number of MD Steps = 50
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Print out every 10 MD Steps
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Reads from unit = 53
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Writes to unit = 53
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MD Simulation time step = 12.00
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Electronic fictitious mass (emass) = 800.00
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emass cut-off = 1.80
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 4432.73 [AU]
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ibrav = 14
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alat = 12.00000000
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a1 = 12.00000000 0.00000000 0.00000000
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a2 = 0.00000000 12.00000000 0.00000000
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a3 = 0.00000000 0.00000000 12.00000000
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b1 = 0.08333333 0.00000000 0.00000000
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b2 = 0.00000000 0.08333333 0.00000000
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b3 = 0.00000000 0.00000000 0.08333333
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omega = 1728.00000000
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Energy Cut-offs
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---------------
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Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
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Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
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NOTA BENE: refg, mmx = 0.050000 5760
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30
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verlet algorithm for electron dynamics
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with friction frice = 0.2000 , grease = 1.0000
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Electron dynamics : the temperature is not controlled
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initial random displacement of el. coordinates with amplitude= 0.020000
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Electronic states
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-----------------
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Local Spin Density calculation
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Number of Electrons= 12
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Spins up = 7, occupations:
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1.00 1.00 1.00 1.00 1.00 1.00 1.00
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Spins down = 5, occupations:
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1.00 1.00 1.00 1.00 1.00
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Exchange and correlations functionals
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-------------------------------------
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Exchange-correlation= SLA PW PBE PBE
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( 1 4 3 4 0 0 0)
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Ions Simulation Parameters
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--------------------------
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Ions are not allowed to move
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Ionic position (from input)
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sorted by specie, and converted to real a.u. coordinates
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Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
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3.260309 2.287244 5.163090
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3.260309 2.287244 7.479148
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Ionic position read from input file
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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internal stress tensor calculated
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Starting cell generated from CELLDM
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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Verbosity: iverbosity = 1
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Simulation dimensions initialization
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------------------------------------
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unit vectors of full simulation cell
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in real space: in reciprocal space (units 2pi/alat):
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1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 2749 1369 349 108671 38401 4801
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Real Mesh
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---------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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60 60 60 60 60 60 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
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Local number of cell to store the grid ( nrxx ) = 216000
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Number of x-y planes for each processors:
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| 60, 60 |
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Smooth Real Mesh
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----------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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45 45 45 45 45 45 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
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Local number of cell to store the grid ( nrxx ) = 91125
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Number of x-y planes for each processors:
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| 45, 45 |
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Small Box Real Mesh
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-------------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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24 24 24 24 24 24 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
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Local number of cell to store the grid ( nrxx ) = 13824
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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Global(ngm_g) MinLocal MaxLocal Average
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54336 54336 54336 54336.00
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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19201 19201 19201 19201.00
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Wave function Mesh
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Global(ngw_g) MinLocal MaxLocal Average
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2401 2401 2401 2401.00
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Small box Mesh
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ngb = 3490 not distributed to processors
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System geometry initialization
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------------------------------
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ibrav = 14 cell parameters read from input file
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
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Matrix Multiplication Performances
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ortho mmul, time for parallel driver = 0.00000 with 1 procs
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Constraints matrixes will be distributed block like on
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ortho sub-group = 1* 1 procs
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Pseudopotentials initialization
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-------------------------------
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is, nh(is), ngb, kkbeta, lmaxq = 1 8 3490 865 3
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qqq
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-0.1022 0.5410 0.0000 0.0000
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0.5410 -2.5883 0.0000 0.0000
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0.0000 0.0000 0.2297 0.2861
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0.0000 0.0000 0.2861 0.3565
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Common initialization
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Specie: 1
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1 indv= 1 ang. mom= 0
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2 indv= 2 ang. mom= 0
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3 indv= 3 ang. mom= 1
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4 indv= 3 ang. mom= 1
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5 indv= 3 ang. mom= 1
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6 indv= 4 ang. mom= 1
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7 indv= 4 ang. mom= 1
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8 indv= 4 ang. mom= 1
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dion
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0.4798 -1.3236 0.0000 0.0000
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-1.3236 2.2757 0.0000 0.0000
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0.0000 0.0000 0.6278 0.8512
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0.0000 0.0000 0.8512 1.1500
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Cell parameters from input file are used in electron mass preconditioning
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init_tpiba2= 0.27415568
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Short Legend and Physical Units in the Output
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---------------------------------------------
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NFI [int] - step index
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EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
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TEMPH [K] - Temperature of the fictitious cell dynamics
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TEMP [K] - Ionic temperature
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ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
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ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
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ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
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ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
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Wave Initialization: random initial wave-functions
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Occupation number from init
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spin = 1 nbnd = 7
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1.00 1.00 1.00 1.00 1.00 1.00 1.00
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spin = 2 nbnd = 5
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1.00 1.00 1.00 1.00 1.00
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formf: eself= 28.72384
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formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
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formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422
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formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422
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formf: vps(g=0)= -0.0084059 rhops(g=0)= -0.0032422
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formf: vps(g=0)= -0.0080624 rhops(g=0)= -0.0030274
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formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
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Delta V(G=0): 0.021817Ry, 0.593660eV
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from rhoofr: total integrated electronic density
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spin up
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in g-space = 7.000000 in r-space = 7.000000
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spin down
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in g-space = 5.000000 in r-space = 5.000000
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Total Electronic Pressure (GPa) 198.12498 0
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 2.108332164180823 0.0 0.00 13.840486465769 13.840486465769 13.840486465769 15.948818629950 0.0000 0.0000 0.0000 0.0000
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2 6.022050547641506 0.0 0.00 6.949952077791 6.949952077791 6.949952077791 12.972002625432 0.0000 0.0000 0.0000 0.0000
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3 9.822827065810763 0.0 0.00 -3.633161131483 -3.633161131483 -3.633161131483 6.189665934328 0.0000 0.0000 0.0000 0.0000
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4 10.908413871936595 0.0 0.00 -13.131936804062 -13.131936804062 -13.131936804062 -2.223522932125 0.0000 0.0000 0.0000 0.0000
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5 9.512430015149601 0.0 0.00 -19.886610859025 -19.886610859025 -19.886610859025 -10.374180843875 0.0000 0.0000 0.0000 0.0000
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6 7.138027497027188 0.0 0.00 -24.136526676385 -24.136526676385 -24.136526676385 -16.998499179358 0.0000 0.0000 0.0000 0.0000
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7 4.710664067334170 0.0 0.00 -26.308682708957 -26.308682708957 -26.308682708957 -21.598018641623 0.0000 0.0000 0.0000 0.0000
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8 2.910236709864596 0.0 0.00 -27.440154817677 -27.440154817677 -27.440154817677 -24.529918107812 0.0000 0.0000 0.0000 0.0000
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9 1.870999055137512 0.0 0.00 -28.265139772321 -28.265139772321 -28.265139772321 -26.394140717184 0.0000 0.0000 0.0000 0.0000
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10 1.324106436200805 0.0 0.00 -28.984537743607 -28.984537743607 -28.984537743607 -27.660431307406 0.0000 0.0000 0.0000 0.0000
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11 1.002773486535917 0.0 0.00 -29.590803852823 -29.590803852823 -29.590803852823 -28.588030366287 0.0000 0.0000 0.0000 0.0000
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12 0.772387882483735 0.0 0.00 -30.066746952414 -30.066746952414 -30.066746952414 -29.294359069931 0.0000 0.0000 0.0000 0.0000
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13 0.588275257159832 0.0 0.00 -30.421900544112 -30.421900544112 -30.421900544112 -29.833625286952 0.0000 0.0000 0.0000 0.0000
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14 0.440676745291959 0.0 0.00 -30.680373703703 -30.680373703703 -30.680373703703 -30.239696958411 0.0000 0.0000 0.0000 0.0000
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15 0.328081012860229 0.0 0.00 -30.870240617378 -30.870240617378 -30.870240617378 -30.542159604518 0.0000 0.0000 0.0000 0.0000
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16 0.247810279633667 0.0 0.00 -31.016462757436 -31.016462757436 -31.016462757436 -30.768652477803 0.0000 0.0000 0.0000 0.0000
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17 0.193984369924838 0.0 0.00 -31.136868748574 -31.136868748574 -31.136868748574 -30.942884378649 0.0000 0.0000 0.0000 0.0000
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18 0.158851522054065 0.0 0.00 -31.241554484852 -31.241554484852 -31.241554484852 -31.082702962798 0.0000 0.0000 0.0000 0.0000
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19 0.134937375626276 0.0 0.00 -31.334621159151 -31.334621159151 -31.334621159151 -31.199683783525 0.0000 0.0000 0.0000 0.0000
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20 0.116567176696952 0.0 0.00 -31.416688645550 -31.416688645550 -31.416688645550 -31.300121468853 0.0000 0.0000 0.0000 0.0000
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21 0.100419717325266 0.0 0.00 -31.487230414793 -31.487230414793 -31.487230414793 -31.386810697467 0.0000 0.0000 0.0000 0.0000
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22 0.085241842137570 0.0 0.00 -31.546129780669 -31.546129780669 -31.546129780669 -31.460887938532 0.0000 0.0000 0.0000 0.0000
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23 0.071027378754041 0.0 0.00 -31.594158268852 -31.594158268852 -31.594158268852 -31.523130890098 0.0000 0.0000 0.0000 0.0000
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24 0.058151736752999 0.0 0.00 -31.632671922775 -31.632671922775 -31.632671922775 -31.574520186022 0.0000 0.0000 0.0000 0.0000
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25 0.046859687702269 0.0 0.00 -31.663126688303 -31.663126688303 -31.663126688303 -31.616267000601 0.0000 0.0000 0.0000 0.0000
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26 0.037164838816240 0.0 0.00 -31.686815412652 -31.686815412652 -31.686815412652 -31.649650573836 0.0000 0.0000 0.0000 0.0000
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27 0.028961003008559 0.0 0.00 -31.704856437767 -31.704856437767 -31.704856437767 -31.675895434759 0.0000 0.0000 0.0000 0.0000
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28 0.022135122585809 0.0 0.00 -31.718276266903 -31.718276266903 -31.718276266903 -31.696141144318 0.0000 0.0000 0.0000 0.0000
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29 0.016596613977187 0.0 0.00 -31.728053585306 -31.728053585306 -31.728053585306 -31.711456971329 0.0000 0.0000 0.0000 0.0000
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30 0.012244795941484 0.0 0.00 -31.735086639394 -31.735086639394 -31.735086639394 -31.722841843452 0.0000 0.0000 0.0000 0.0000
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31 0.008936165873221 0.0 0.00 -31.740129822694 -31.740129822694 -31.740129822694 -31.731193656821 0.0000 0.0000 0.0000 0.0000
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32 0.006488653870328 0.0 0.00 -31.743761932757 -31.743761932757 -31.743761932757 -31.737273278887 0.0000 0.0000 0.0000 0.0000
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33 0.004711729179266 0.0 0.00 -31.746399957068 -31.746399957068 -31.746399957068 -31.741688227889 0.0000 0.0000 0.0000 0.0000
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34 0.003434666396229 0.0 0.00 -31.748335109296 -31.748335109296 -31.748335109296 -31.744900442900 0.0000 0.0000 0.0000 0.0000
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35 0.002520213786475 0.0 0.00 -31.749769731904 -31.749769731904 -31.749769731904 -31.747249518118 0.0000 0.0000 0.0000 0.0000
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36 0.001865394727494 0.0 0.00 -31.750845789123 -31.750845789123 -31.750845789123 -31.748980394395 0.0000 0.0000 0.0000 0.0000
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37 0.001395569496807 0.0 0.00 -31.751663775566 -31.751663775566 -31.751663775566 -31.750268206069 0.0000 0.0000 0.0000 0.0000
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38 0.001057164904655 0.0 0.00 -31.752294772346 -31.752294772346 -31.752294772346 -31.751237607442 0.0000 0.0000 0.0000 0.0000
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39 0.000811752789827 0.0 0.00 -31.752788719906 -31.752788719906 -31.752788719906 -31.751976967116 0.0000 0.0000 0.0000 0.0000
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40 0.000631870748457 0.0 0.00 -31.753180524335 -31.753180524335 -31.753180524335 -31.752548653587 0.0000 0.0000 0.0000 0.0000
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41 0.000498097534293 0.0 0.00 -31.753494659893 -31.753494659893 -31.753494659893 -31.752996562359 0.0000 0.0000 0.0000 0.0000
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42 0.000396905034222 0.0 0.00 -31.753748532722 -31.753748532722 -31.753748532722 -31.753351627688 0.0000 0.0000 0.0000 0.0000
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43 0.000319003944898 0.0 0.00 -31.753954829194 -31.753954829194 -31.753954829194 -31.753635825250 0.0000 0.0000 0.0000 0.0000
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44 0.000258064014727 0.0 0.00 -31.754123077867 -31.754123077867 -31.754123077867 -31.753865013852 0.0000 0.0000 0.0000 0.0000
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45 0.000209753704532 0.0 0.00 -31.754260628009 -31.754260628009 -31.754260628009 -31.754050874304 0.0000 0.0000 0.0000 0.0000
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46 0.000171058202798 0.0 0.00 -31.754373261650 -31.754373261650 -31.754373261650 -31.754202203447 0.0000 0.0000 0.0000 0.0000
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47 0.000139824895581 0.0 0.00 -31.754465588870 -31.754465588870 -31.754465588870 -31.754325763975 0.0000 0.0000 0.0000 0.0000
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48 0.000114474970731 0.0 0.00 -31.754541319952 -31.754541319952 -31.754541319952 -31.754426844982 0.0000 0.0000 0.0000 0.0000
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49 0.000093822729569 0.0 0.00 -31.754603470701 -31.754603470701 -31.754603470701 -31.754509647972 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 50
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Pressure of Nuclei (GPa) 0.00000 50
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Pressure Total (GPa) -0.00041 50
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Spin contamination: s(s+1)= 2.01 (Slater) 2.03 (Becke) 2.00 (expected)
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total energy = -31.75465449771 Hartree a.u.
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kinetic energy = 13.26877 Hartree a.u.
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electrostatic energy = -28.32796 Hartree a.u.
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esr = 0.31950 Hartree a.u.
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eself = 28.72384 Hartree a.u.
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pseudopotential energy = -16.81952 Hartree a.u.
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n-l pseudopotential energy = 6.93596 Hartree a.u.
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exchange-correlation energy = -6.81191 Hartree a.u.
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average potential = 0.00000 Hartree a.u.
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Eigenvalues (eV), kp = 1 , spin = 1
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-32.70 -20.48 -13.32 -13.32 -13.31 -6.89 -6.89
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Eigenvalues (eV), kp = 1 , spin = 2
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-31.42 -18.62 -12.43 -11.35 -11.35
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CELL_PARAMETERS
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12.00000000 0.00000000 0.00000000
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0.00000000 12.00000000 0.00000000
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0.00000000 0.00000000 12.00000000
|
|
|
|
System Density [g/cm^3] : 0.2075203704
|
|
|
|
|
|
System Volume [A.U.^3] : 1728.0000000000
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
Total stress (GPa)
|
|
-0.22560089 -0.00158616 0.04135426
|
|
-0.00158616 -0.21907131 0.06052513
|
|
0.04135440 0.06052530 0.44344882
|
|
ATOMIC_POSITIONS
|
|
O 0.32603090000000E+01 0.22872440000000E+01 0.51630900000000E+01
|
|
O 0.32603090000000E+01 0.22872440000000E+01 0.74791480000000E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
O 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
|
|
Forces acting on atoms (au):
|
|
O 0.14542988192974E-02 -0.18127949057600E-02 -0.17352259685292E-01
|
|
O 0.23607463160442E-02 0.26418563131358E-02 0.17533503706757E-01
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 0.00E+00 0.0000E+00
|
|
50 0.000076958838933 0.0 0.00 -31.754654497708 -31.754654497708 -31.754654497708 -31.754577538869 0.0000 0.0000 0.0000 0.0000
|
|
|
|
writing restart file (with schema): ./o2_53.save/
|
|
restart : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 1.21651 1.21651 (AU)
|
|
ekin : 13.14811 13.14811 (AU)
|
|
epot : -47.67929 -47.67929 (AU)
|
|
total energy : -28.20601 -28.20601 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : -28.20601 -28.20601 (AU)
|
|
econs : -28.20601 -28.20601 (AU)
|
|
pressure : 9.11535 9.11535 (Gpa)
|
|
volume : 1728.00000 1728.00000 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 1.56s CPU 1.66s WALL ( 1 calls)
|
|
main_loop : 14.07s CPU 15.03s WALL ( 50 calls)
|
|
cpr_total : 14.08s CPU 15.04s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
|
|
Called by CPR:
|
|
cpr_md : 14.08s CPU 15.04s WALL ( 50 calls)
|
|
move_electro : 13.91s CPU 14.86s WALL ( 50 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 2.95s CPU 3.01s WALL ( 51 calls)
|
|
vofrho : 9.21s CPU 10.16s WALL ( 51 calls)
|
|
dforce : 0.53s CPU 0.53s WALL ( 306 calls)
|
|
calphi : 0.01s CPU 0.01s WALL ( 51 calls)
|
|
newd : 1.38s CPU 1.39s WALL ( 51 calls)
|
|
nlfl : 0.00s CPU 0.00s WALL ( 51 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.00s CPU 0.00s WALL ( 102 calls)
|
|
rsg : 0.01s CPU 0.01s WALL ( 102 calls)
|
|
rhoset : 0.00s CPU 0.00s WALL ( 102 calls)
|
|
sigset : 0.00s CPU 0.00s WALL ( 102 calls)
|
|
tauset : 0.00s CPU 0.00s WALL ( 102 calls)
|
|
ortho : 0.04s CPU 0.04s WALL ( 51 calls)
|
|
updatc : 0.00s CPU 0.00s WALL ( 51 calls)
|
|
|
|
Small boxes:
|
|
rhov : 0.19s CPU 0.19s WALL ( 51 calls)
|
|
fftb : 0.80s CPU 0.81s WALL ( 5000 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.01s CPU 0.01s WALL ( 51 calls)
|
|
nlfq : 0.03s CPU 0.03s WALL ( 51 calls)
|
|
nlsm1 : 0.01s CPU 0.01s WALL ( 52 calls)
|
|
nlsm2 : 0.03s CPU 0.03s WALL ( 51 calls)
|
|
fft : 1.92s CPU 1.98s WALL ( 1174 calls)
|
|
ffts : 0.08s CPU 0.08s WALL ( 102 calls)
|
|
fftw : 0.68s CPU 0.68s WALL ( 918 calls)
|
|
betagx : 0.70s CPU 0.70s WALL ( 1 calls)
|
|
qradx : 0.48s CPU 0.48s WALL ( 1 calls)
|
|
gram : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
nlinit : 1.26s CPU 1.28s WALL ( 1 calls)
|
|
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 0.01s CPU 0.03s WALL ( 1 calls)
|
|
from_scratch : 0.26s CPU 0.34s WALL ( 1 calls)
|
|
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
calbec : 0.01s CPU 0.01s WALL ( 52 calls)
|
|
|
|
|
|
CP : 15.76s CPU 16.83s WALL
|
|
|
|
|
|
This run was terminated on: 20:24:41 24Apr2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|